7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C18H23FN4O3S — CID 162632856

IUPAC7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C18H23FN4O3S/c1-13-12-15(19)2-3-16(13)27(24,25)22-7-4-17-20-18(21-23(17)9-8-22)14-5-10-26-11-6-14/h2-3,12,14H,4-11H2,1H3
InChIKeyVXMDKMGDHNYCPX-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.87
Rot. Bonds3

About 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162632856) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162632856
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC Name7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C18H23FN4O3S/c1-13-12-15(19)2-3-16(13)27(24,25)22-7-4-17-20-18(21-23(17)9-8-22)14-5-10-26-11-6-14/h2-3,12,14H,4-11H2,1H3
InChIKeyVXMDKMGDHNYCPX-UHFFFAOYSA-N
XLogP1.87
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 162632856) is 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is Cc1cc(F)ccc1S(=O)(=O)N1CCc2nc(C3CCOCC3)nn2CC1.
What is the InChIKey of 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is VXMDKMGDHNYCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c1-13-12-15(19)2-3-16(13)27(24,25)22-7-4-17-20-18(21-23(17)9-8-22)14-5-10-26-11-6-14/h2-3,12,14H,4-11H2,1H3.
What are the key properties of 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 394.47 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-2-methylphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162632856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).